1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole

C9H15N3 — CID 3493727

IUPAC1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole
SMILESCC(C)n1nnc2c1CCCC2
InChIInChI=1S/C9H15N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h7H,3-6H2,1-2H3
InChIKeyXCWCZUAMPTVTAQ-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.74
Rot. Bonds1

About 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole

1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 3493727) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole
PubChem CID3493727
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole
SMILESCC(C)n1nnc2c1CCCC2
InChIInChI=1S/C9H15N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h7H,3-6H2,1-2H3
InChIKeyXCWCZUAMPTVTAQ-UHFFFAOYSA-N
XLogP1.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole (CID 3493727) is 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole is CC(C)n1nnc2c1CCCC2.
What is the InChIKey of 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is XCWCZUAMPTVTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h7H,3-6H2,1-2H3.
What are the key properties of 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 165.24 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 3493727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).